CID 61304294

1053618-29-3

Structural Information

Molecular Formula

C₁₃H₂₇NO₂

SMILES

CCCCCCCCOC(=O)[C@H](C(C)C)N

InChI

InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-16-13(15)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1

InChIKey

XNHNEYDGXNIRRV-LBPRGKRZSA-N

Compound name

octyl (2S)-2-amino-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 229.20418 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.21146	159.4
[M+Na]+	252.19340	166.1
[M+NH4]+	247.23800	165.2
[M+K]+	268.16734	161.5
[M-H]-	228.19690	157.9
[M+Na-2H]-	250.17885	159.8
[M]+	229.20363	159.5
[M]-	229.20473	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe